刘桂霞 教授 博士生导师
Guixia Liu
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电话(Tel): +86-21-64250811
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传真(Fax): +86-21-64253651
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E-mail: [email protected]
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个人简介
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女，中共党员，教授，博士生导师。
1997年7月毕业于辽宁师范大学化学系，获理学学士学位；同年，被推荐免试进入吉林大学理论化学研究所攻读研究生，在唐敖庆院士和李泽生教授的指导下，从事小分子反应势能面、反应机理的量子化学研究，于2002年6月获理学博士学位；2002年至2004年进入中国科学院上海药物研究所博士后流动站，在陈凯先院士和蒋华良研究员的指导下，从事生物大分子体系的分子动力学模拟和计算机辅助药物设计方面的博士后研究；2004年9月至今在 happy漫画
任教，现任教授、博士生导师。2006年获评“上海高校优秀青年教师”；2007年入选“上海市青年科技启明星”计划。
研究兴趣主要集中在计算机辅助药物设计和分子动力学模拟研究，兼顾量子化学计算。近年来，已在J. Phys. Chem. B, J. Phys. Chem. A, ChemPhysChem, Bioorg. Med. Chem. 等国内外重要学术刊物上发表SCI论文70余篇。先后承担和参加多个研究项目，主要包括国家“863”高科技项目、国家基础研究重点规划(973)项目和国家自然科学基金项目等。
EDUCATIONAL BACKGROUND
09/1997-07/2002 | Ph.D. in Computational Chemistry, Institute of Theoretical Chemistry, State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun, China |
09/1993-07/1997 | B.S. in Chemical Education, Department of Chemistry, Liaoning Normal University, Dalian, China |
| Associate Professor and Professor in the Laboratory of Molecular Modeling & Design, Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science & Technology, Shanghai, China |
| 09/2013-09/2014 | Visiting Scholar in Translational Informatics Division (with Prof. Tudor Oprea), University of New Mexico School of Medicine, USA |
07/2002-08/2004 | Postdoctoral fellow in the Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, CAS, Shanghai, China Research area:Computer-Aided Drug Design |
研究方向
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1. 计算机辅助药物设计
利用同源模拟、分子对接、虚拟筛选、、定量构效关系（3D-QSAR）等计算机辅助药物设计方法，结合化学信息学技术，实现药物分子的设计；
2. 分子模拟和分子动力学模拟
研究药物与靶标蛋白的结合和解离过程，以及药物与靶标之间、蛋白与蛋白之间的相互作用机理；
3. 量子化学
用ab initio和DFT方法计算气态离子－分子反应﹑自由基反应势能面，研究反应机理；计算反应速率常数，研究反应速率与温度之间的相互依赖关系；以及C40等富勒烯结构和稳定性的理论研究。
RESEARCH FIELDS
1. Computer-aided drug design by means of virtual screening, 3D-QSAR analysis, pharmacophore modeling, molecular docking, cheminformatics, etc.
2. Molecular dynamics simulations on biomacromolecules, especially on the diabetes related targets.
3. Quantum chemical studies on some reaction mechanisms.
获奖成果
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1. 2007年，上海市“青年科技启明星”；
2. 2009年，所指导的研究生曾娟的硕士学位论文获评“上海市研究生优秀成果（学位论文）”；
3. 2010年，校“优秀研究生指导教师”；
4. 2010年，校“优秀青年女教师”；
5. 2012年，校“育英奖”一等奖；
6. 2012年，校“教育教学成果奖”一等奖（第三完成人）。
代表性论著
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. J. Chem. Inf. Model., 2011, 51, 996-1011.
20. Feixiong Cheng, Jie Shen, Yue Yu, Weihua Li, Guixia Liu, Philip W. Lee, and Yun Tang*. In Silico prediction of Tetrahymena pyriformis toxicity for diverse industrial chemicals with substructure pattern recognition and machine learning methods. Chemosphere, 2011, 82, 1636-1643.
21. Cui Li, Jie Shen, Weihua Li, Chunhua Lu, Guixia Liu*, Yun Tang*. Possible ligand entry/release pathway of dipeptidyl peptidase IV investigated by molecular dynamics simulations. Proteins, 2011, 79, 1800-1809.
22. Chunhua Lu, Fangfang Jin, Cui Li, Weihua Li, Guixia Liu*, Yun Tang*. Insights into binding modes of 5-HT2c receptor antagonists with ligand-based and receptor-based methods. J. Mol. Model., 2011, 17, 2513-2523.
23. Weihua Li, Jie Shen, Guixia Liu, Yun Tang, Tyuji Hoshino. Exploring coumarin egress channels in human cytochrome P450 2A6 by random acceleration and steered molecular dynamics simulations. Proteins, 2011, 79, 271-281.
24. Yaozong Li, Jie Shen, Xianqiang Sun, Weihua Li, Guixia Liu, Yun Tang, Accuracy assement of protein-based docking programs against DNA targets, J. Chem. Inf. Model., 2010, 50, 1134-1146.
25. Jianxin Cheng, Guixia Liu*, Jing Zhang, Zhejun Xu, Yun Tang*. Insights into subtype selectivity of opioid agonists by ligand-based and structure-based methods. J. Mol. Model., 2011, 17, 477-493.
26. Zhejun Xu, Feixiong Cheng, Chenxiao Da, Guixia Liu, Yun Tang. Pharmacophore modeling of human adenosine receptor A2A antagonists. J. Mol. Model., 2010, 16, 1867-1876.
27. Feixiong Cheng, Zhejun Xu, Guixia Liu, Yun Tang. Insights into binding modes of adenosine A2B antagonists with ligand-based and receptor-based methods. Eur. J. Med. Chem., 2010, 45, 3459-3471.
28. Jie Shen, Weihua Li, Guixia Liu, Yun Tang, Hualiang Jiang. Computational insights into mechanism of ligand unbinding and selectivity of estrogen receptors. J. Phys. Chem. B, 2009, 113, 10436-10444.
29. Jing Zhang, Guixia Liu*, Yun Tang. Chemical function-based pharmacophore generation of selective k-opioid receptor agonists by catalyst and phase. J. Mol. Model., 2009, 15, 1027-1041.
30. Juan Zeng, Weihua Li, Yaxue Zhao,
Guixia Liu*, Yun Tang*, Huangliang Jiang.
Insights into ligand selectivity in estrogen receptor isoforms: molecular dynamics simulations and binding free energy calculations.
J. Phys. Chem. B, 2008, 112, 2719-2726.
31. Zhaohu Lin, Hong Shen, Jin Huang, Shuai Chen, Lili Chen, Jing Chen, Guixia Liu, Hualiang Jiang, Xu Shen. Butyl 4-(butyryloxy)benzoate functions as a new selective estrogen receptor β agonist and induces GLUT4 expression in CHO-K1 cells. J. Steroid Biochem. Mol. Biol., 2008, 110, 150-156.
32. Yaxue Zhao, Weihua Li, Juan Zeng, Guixia Liu, Yun Tang. Insights into the interactions between HIV-1 integrase and human LEDGF/p75 by molecular dynamics simulation and free energy calculation. Proteins: Structure, Function, and Bioinformatics, 2008, 72, 635-645.
33. Jie Shen, Yiping Du, Yaxue Zhao, Guixia Liu, Yun Tang. In silico prediction of blood-brain partitioning using a chemometric method called Genetic Algorithm Based Variable Selection. QSAR Comb. Sci., 2008, 27, 704-717.
34. Juan Zeng,Guixia Liu*, Yun Tang, Hualiang Jiang. 3D-QSAR studies on fluoropyrrolidine amides as dipeptidyl peptidase IV inhibitors by CoMFA and CoMSIA. J. Mol. Model., 2007, 13, 993-1000.
35. Guixia Liu, Jinzhi Tan, Chunying Niu, Jianhua Shen, Xiaomin Luo, Xu Shen, Kaixian Chen, Hualiang Jiang. Molecular dynamics simulations of the interaction between protein-tyrosine phosphatase 1B and a bidentate inhibitor. Acta. Pharmacol. Sin., 2006, 27, 100-110.
36. Guixia Liu, Zhenshan Zhang, Xiaomin Luo, Jianhua, Shen, Hong Liu, Xu Shen, Kaixian Chen, Hualiang Jiang. Inhibitory mode of indole-2-carboxamide derivatives against HLGPa: molecular docking and 3D-QSAR analyses. Bioorg. Med. Chem., 2004, 12, 4147-4157.
37. Guixia Liu, Zesheng Li, Yihong Ding, Qiang Fu, Xuri Huang Chiachung Sun, Auchin Tang. Water-assisted isomerization from linear propargylium (H2CCCH+) to cyclopropenylium (c-C3H3+). J. Phys. Chem. A, 2002, 106, 10415-10422.
38. Guixia Liu, Yihong Ding, Zesheng Li, Qiang Fu, Xuri Huang, Chiachung Sun, Auchin Tang, Theoretical study on mechanisms of the high-temperature reactions C2H3+H2O and C2H4+OH, Phys. Chem. Chem. Phys., 2002, 4, 1021-1027.
39. Guixia Liu, Zesheng Li, Jingfa Xiao, Jingyao Liu, Qiang Fu, Xuri Huang, Chiachung Sun, Auchin Tang. Calculations of the rate constants for the hydrogen abstraction reactions C2H3+CH4→C2H4+CH3 and C2H3+C2H6→C2H4+C2H5. ChemPhysChem, 2002, No. 7, 625-629.
